N-[(3-bromocyclobutyl)methyl]-2,3-difluoro-N-methylbenzamide

C13H14BrF2NO — CID 80672115

IUPACN-[(3-bromocyclobutyl)methyl]-2,3-difluoro-N-methylbenzamide
SMILESCN(CC1CC(Br)C1)C(=O)c1cccc(F)c1F
InChIInChI=1S/C13H14BrF2NO/c1-17(7-8-5-9(14)6-8)13(18)10-3-2-4-11(15)12(10)16/h2-4,8-9H,5-7H2,1H3
InChIKeyGRPAJUVQHBJSFN-UHFFFAOYSA-N
MW318.16 g/mol
LogP3.21
Rot. Bonds3

About N-[(3-bromocyclobutyl)methyl]-2,3-difluoro-N-methylbenzamide

N-[(3-bromocyclobutyl)methyl]-2,3-difluoro-N-methylbenzamide (PubChem CID 80672115) has the molecular formula C13H14BrF2NO and a molecular weight of 318.16 g/mol. Its IUPAC name is N-[(3-bromocyclobutyl)methyl]-2,3-difluoro-N-methylbenzamide.

Molecular Properties

Compound NameN-[(3-bromocyclobutyl)methyl]-2,3-difluoro-N-methylbenzamide
PubChem CID80672115
Molecular FormulaC13H14BrF2NO
Molecular Weight318.16 g/mol
Exact Mass317.02
IUPAC NameN-[(3-bromocyclobutyl)methyl]-2,3-difluoro-N-methylbenzamide
SMILESCN(CC1CC(Br)C1)C(=O)c1cccc(F)c1F
InChIInChI=1S/C13H14BrF2NO/c1-17(7-8-5-9(14)6-8)13(18)10-3-2-4-11(15)12(10)16/h2-4,8-9H,5-7H2,1H3
InChIKeyGRPAJUVQHBJSFN-UHFFFAOYSA-N
XLogP3.21
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.16
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

N-[(3-bromocyclobutyl)methyl]-3-chloro-2-fluoro-N-methylbenzamide
CID 81262623
4-bromo-N-[(3-bromocyclobutyl)methyl]-2-fluoro-N-methylbenzamide
CID 80673461
N-[(3-bromocyclobutyl)methyl]-2,6-difluoro-N,3-dimethylbenzamide
CID 82815478
N-[(3-bromocyclobutyl)methyl]-2,4,6-trifluoro-N-methylbenzamide
CID 80672919
4-bromo-N-[(3-bromocyclobutyl)methyl]-2,6-difluoro-N-methylbenzamide
CID 80672305
2,3-difluoro-N-methyl-N-propylbenzamide
CID 62649186
N-(cyclopropylmethyl)-3-fluoro-2-hydrazinyl-N-methylbenzamide
CID 62660100
N-(cyclobutylmethyl)-3-fluoro-N-methyl-2-(methylamino)benzamide
CID 62856801
N-[(3-bromocyclobutyl)methyl]-3-chloro-4-fluoro-N-methylbenzamide
CID 82878533
2,3-difluoro-N-(2-hydroxypropyl)-N-methylbenzamide
CID 55110703
2-bromo-N-[(3-bromocyclobutyl)methyl]-N,5-dimethylbenzamide
CID 81117729
N-[(3-bromocyclobutyl)methyl]-2-hydroxy-N,4-dimethylbenzamide
CID 80672604

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromocyclobutyl)methyl]-2,3-difluoro-N-methylbenzamide?
The IUPAC name of N-[(3-bromocyclobutyl)methyl]-2,3-difluoro-N-methylbenzamide (CID 80672115) is N-[(3-bromocyclobutyl)methyl]-2,3-difluoro-N-methylbenzamide.
What is the SMILES notation for N-[(3-bromocyclobutyl)methyl]-2,3-difluoro-N-methylbenzamide?
The canonical SMILES for N-[(3-bromocyclobutyl)methyl]-2,3-difluoro-N-methylbenzamide is CN(CC1CC(Br)C1)C(=O)c1cccc(F)c1F.
What is the InChIKey of N-[(3-bromocyclobutyl)methyl]-2,3-difluoro-N-methylbenzamide?
The InChIKey is GRPAJUVQHBJSFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrF2NO/c1-17(7-8-5-9(14)6-8)13(18)10-3-2-4-11(15)12(10)16/h2-4,8-9H,5-7H2,1H3.
What are the key properties of N-[(3-bromocyclobutyl)methyl]-2,3-difluoro-N-methylbenzamide?
N-[(3-bromocyclobutyl)methyl]-2,3-difluoro-N-methylbenzamide has a molecular weight of 318.16 g/mol, XLogP of 3.21, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromocyclobutyl)methyl]-2,3-difluoro-N-methylbenzamide is sourced from PubChem (CID 80672115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).